GENERAL INFO

Title: 13DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H48FeN2O2P2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1856.40547773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0188 -7.0536 -0.4627 7.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0765 -220.1840 -206.2822 16.9490 5.6438 -22.0066

JOB |

Energies

Energy Value Units
SCF Done: -1856.40547773 Eh
Zero-point correction 0.657562 Eh
Thermal correction to Energy 0.713376 Eh
Thermal correction to Enthalpy 0.714557 Eh
Thermal correction to Gibbs Free Energy 0.566357 Eh
Sum of electronic and zero-point Energies -1855.747916 Eh
Sum of electronic and thermal Energies -1855.692102 Eh
Sum of electronic and thermal Enthalpies -1855.690920 Eh
Sum of electronic and thermal Free Energies -1855.839121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0188 -7.0536 -0.4627 7.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0765 -220.1840 -206.2822 16.9490 5.6438 -22.0066

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